Ethyl 2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropanoate , CAS No.1258638-92-4

CAS: 1258638-92-4 Cat. No.: E1056329 PubChem CID: 56971687

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)(C)NC1=CC(=C(C=C1)C(=O)NC)F
• IUPAC Name: ethyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate
• InChIKey: GBQUYIPPBGFGPC-UHFFFAOYSA-N
• INCHI: 1S/C14H19FN2O3/c1-5-20-13(19)14(2,3)17-9-6-7-10(11(15)8-9)12(18)16-4/h6-8,17H,5H2,1-4H3,(H,16,18)
• Isomeric SMILES: CCOC(=O)C(C)(C)NC1=CC(=C(C=C1)C(=O)NC)F
• PubChem CID: 56971687

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 2-halobenzoic acids and derivatives Alpha amino acids and derivatives Benzamides Aniline and substituted anilines Phenylalkylamines Benzoyl derivatives Secondary alkylarylamines Fluorobenzenes Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Aminobenzamide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 282.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 282.138 Da
• Monoisotopic Mass: 282.138 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1